ethyl 1-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase ID: 397711
• Molecular Formular: C27H33NO3
• Molecular Mass: 419.55582
• Monoisotopic Mass: 419.24604392
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C27H33NO3/c1-2-31-26(30)27(15-9-12-21-10-5-3-6-11-21)16-18-28(19-17-27)25(29)24-20-23(24)22-13-7-4-8-14-22/h3-8,10-11,13-14,23-24H,2,9,12,15-20H2,1H3/t23-,24+/m0/s1
• InChIKey: ZEFCAYNEMRNOPS-BJKOFHAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-4-(3-phenylpropyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2170196
• LogD (pH = 7.4): 5.21702
• Log P: 5.21702
• Molar Refractivity: 122.6007 cm^3
• Polarizability: 47.99291 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.28
• LOG S: -6.29
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7